A model of a protein orbital.

Theoretical Chemistry

In the Theoretical Chemistry programme we apply the laws of physics to better understand chemistry. The structure and properties of molecules are studied by advanced computer simulations, often performed at supercomputer centers.

Learn more about our research programme.

Research areas within Theoretical chemistry

Quantum molecular dynamics

Quantum molecular dynamics 

Modeling of chemical reactions where also the nuclei are treated by quantum mechanics.

Research leader: Hans Karlsson 

Model of metal catalysis

Transition metal catalysis 

Modeling of X-ray spectra and reaction mechanisms for enzymes and biomimetic catalysts.

Research leader: Marcus Lundberg

Image of theoretical x-ray

Consortium for theoretical x-ray science 

First-row transition metals form the active sites of many homogeneous, heterogeneous and biological catalysts. Development of better catalysts requires knowledge about electronic structure of the metal 3d orbitals involved in metal-ligand bonding and catalysis.